ChemSpider 2D Image | Ethyl 4-{[(3-pyridinylmethyl)carbamothioyl]amino}benzoate | C16H17N3O2S

Ethyl 4-{[(3-pyridinylmethyl)carbamothioyl]amino}benzoate

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID610022

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-{[(3-Pyridinylméthyl)carbamothioyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(3-pyridinylmethyl)amino]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
ethyl 4-({[(3-pyridylmethyl)amino]carbothioyl}amino)benzoate
Ethyl 4-{[(3-pyridinylmethyl)carbamothioyl]amino}benzoate [ACD/IUPAC Name]
ethyl 4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}benzoate
Ethyl-4-{[(3-pyridinylmethyl)carbamothioyl]amino}benzoat [German] [ACD/IUPAC Name]
351060-56-5 [RN]
4-(3-Pyridin-3-ylmethyl-thioureido)-benzoic acid ethyl ester
ETHYL 4-({[(PYRIDIN-3-YL)METHYL]CARBAMOTHIOYL}AMINO)BENZOATE
ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02232533 [DBID]
Maybridge1_003514 [DBID]
NSC202155 [DBID]
ZINC00079373 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 479.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.7±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.23
    ACD/KOC (pH 5.5): 467.33
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.42
    ACD/KOC (pH 7.4): 517.22
    Polar Surface Area: 95 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 247.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  2.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  442.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  185.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
        Subcooled liquid VP: 7.35E-007 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2.366e+004
           log Kow used: 2.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  69.867 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.73E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.684E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.26  (KowWin est)
      Log Kaw used:  -11.150  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.410
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8272
       Biowin2 (Non-Linear Model)     :   0.9750
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3740  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8084  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2706
       Biowin6 (MITI Non-Linear Model):   0.0815
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2568
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  9.8E-005 Pa (7.35E-007 mm Hg)
      Log Koa (Koawin est  ): 13.410
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0306 
           Octanol/air (Koa) model:  6.31 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.525 
           Mackay model           :  0.71 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  88.0571 E-12 cm3/molecule-sec
          Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.458 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  988.5
          Log Koc:  2.995 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
      Kb Half-Life at pH 8:      35.456  years  
      Kb Half-Life at pH 7:     354.562  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.043 (BCF = 11.03)
           log Kow used: 2.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.01E+009  hours   (2.504E+008 days)
        Half-Life from Model Lake : 6.557E+010  hours   (2.732E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.57  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.47  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       3.82e-006       2.92         1000       
       Water     18.9            900          1000       
       Soil      81              1.8e+003     1000       
       Sediment  0.103           8.1e+003     0          
         Persistence Time: 1.55e+003 hr
    
    
    
    
                        

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